N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 650379
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]cc1C)CNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C17H23N5O/c1-13-11-18-16(20-13)12-19-17(23)14-3-5-15(6-4-14)22-9-7-21(2)8-10-22/h3-6,11H,7-10,12H2,1-2H3,(H,18,20)(H,19,23)
• InChIKey: QWRIJZGKKFILSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.994785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0623634
• LogD (pH = 7.4): 0.27275878
• Log P: 0.8132653
• 摩尔折射率: 91.9977 cm^3
• 极化性: 34.317444 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.13
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4